کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10349783 | 863707 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The running time depends on the size of the chemical system, simulation time, complexity of the ab initio method and number of CPUs. The ab initio method is the most time consuming part of each step in the calculations and scaling for different types of systems and levels of theory is available in Valiev et al. (2010). Again, there are many factors that affect the running time for the full simulation and it can range from several hours for simulations of a few atoms with DFT and a small basis set running on a single compute node to several days for the simulation of tens of heavy atoms with larger basis set running parallel.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 185, Issue 3, March 2014, Pages 1074-1080
Journal: Computer Physics Communications - Volume 185, Issue 3, March 2014, Pages 1074-1080
نویسندگان
Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase,